CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12621_p7 (10395)

Formula C₁₅H₁₃N₂O

MW 237.28

InChIKey QZWYXEBIQWJXAR-JEWFVTQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 1.0729

PSA 45.85

MR 71.5247

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.9668

PM7_Total_Energy_ev -2678.06899

PM7_Electronic_Energy_ev -18354.96097

PM7_Dipole_Debye 8.42783

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.472

PM7_LUMO_Energy_ev -5.209

PM7_COSMO_Area_square_ang 253.57

PM7_COSMO_Volue_cubic_ang 280.58

PM7_Electron_Affinity_ev 5.209

PM7_Ionization_Energy_ev 12.472

PM7_Energy_Gap_ev 7.263

PM7_Global_Hardness_ev 3.6315

PM7_Global_Softness_ev 0.2753683051080821

PM7_Chemical_Potential_ev -8.8405

PM7_Electronigativity_ev 8.8405

PM7_Back_Donation_Energy_ev -0.907875

PM7_Electrophilicity_ev 10.760627874156684

OPENEYE_Name spiro[imidazo[1,2-a]pyridin-1-ium-3,2'-indane]-2-one

SMILES c1ccc2c(c1)CC3(C2)C(=O)[NH+]=C4N3C=CC=C4

Canonical_SMILES O=C1[NH]=c2n(C31Cc1c(C3)cccc1)cccc2

InChI 1/C15H12N2O/c18-14-15(17-8-4-3-7-13(17)16-14)9-11-5-1-2-6-12(11)10-15/h1-8H,9-10H2/p+1/fC15H13N2O/h16H/q+1

InChI_3D 1S/C15H13N2O/c18-14-15(17-8-4-3-7-13(17)16-14)9-11-5-1-2-6-12(11)10-15/h1-8,16H,9-10H2

AuxInfo 1/1/N:1,2,7,9,3,4,8,10,13,14,5,6,11,12,15,16,17,18/E:(1,2)(5,6)(9,10)(11,12)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s8;;s5;s6;s12s13s14;d11s12;s10s11s15;d12;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;s14;s16;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3.3052,-4.9651,0;3.9744,-4.2219,0;2.3271,-4.7572,0;2.0181,-3.8061,0;3.6654,-3.2709,0;3.4962,-1.6617,0;2.4781,-1.0739,0;1.6691,-2.4752,0;2.5827,-2.0685,0;4.1654,-2.4049,0;2.6872,-3.063,0;3.7041,-.6836,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.4597,-5.4406,0;4.4634,-4.3259,0;1.9925,-5.1288,0;1.529,-3.7022,0;2.5304,-.5767,0;2.9781,-1.0739,0;1.9191,-2.9082,0;1.2646,-2.7691,0;4.6626,-2.3526,0;

Duplicates DB12621_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12621_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12621_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12621_p7.sdf

Formula	C₁₅H₁₃N₂O
MW	237.28
InChIKey	QZWYXEBIQWJXAR-JEWFVTQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	1.0729
PSA	45.85
MR	71.5247
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.9668
PM7_Total_Energy_ev	-2678.06899
PM7_Electronic_Energy_ev	-18354.96097
PM7_Dipole_Debye	8.42783
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.472
PM7_LUMO_Energy_ev	-5.209
PM7_COSMO_Area_square_ang	253.57
PM7_COSMO_Volue_cubic_ang	280.58
PM7_Electron_Affinity_ev	5.209
PM7_Ionization_Energy_ev	12.472
PM7_Energy_Gap_ev	7.263
PM7_Global_Hardness_ev	3.6315
PM7_Global_Softness_ev	0.2753683051080821
PM7_Chemical_Potential_ev	-8.8405
PM7_Electronigativity_ev	8.8405
PM7_Back_Donation_Energy_ev	-0.907875
PM7_Electrophilicity_ev	10.760627874156684
OPENEYE_Name	spiro[imidazo[1,2-a]pyridin-1-ium-3,2'-indane]-2-one
SMILES	c1ccc2c(c1)CC3(C2)C(=O)[NH+]=C4N3C=CC=C4
Canonical_SMILES	O=C1[NH]=c2n(C31Cc1c(C3)cccc1)cccc2
InChI	1/C15H12N2O/c18-14-15(17-8-4-3-7-13(17)16-14)9-11-5-1-2-6-12(11)10-15/h1-8H,9-10H2/p+1/fC15H13N2O/h16H/q+1
InChI_3D	1S/C15H13N2O/c18-14-15(17-8-4-3-7-13(17)16-14)9-11-5-1-2-6-12(11)10-15/h1-8,16H,9-10H2
AuxInfo	1/1/N:1,2,7,9,3,4,8,10,13,14,5,6,11,12,15,16,17,18/E:(1,2)(5,6)(9,10)(11,12)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s8;;s5;s6;s12s13s14;d11s12;s10s11s15;d12;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;s14;s16;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3.3052,-4.9651,0;3.9744,-4.2219,0;2.3271,-4.7572,0;2.0181,-3.8061,0;3.6654,-3.2709,0;3.4962,-1.6617,0;2.4781,-1.0739,0;1.6691,-2.4752,0;2.5827,-2.0685,0;4.1654,-2.4049,0;2.6872,-3.063,0;3.7041,-.6836,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.4597,-5.4406,0;4.4634,-4.3259,0;1.9925,-5.1288,0;1.529,-3.7022,0;2.5304,-.5767,0;2.9781,-1.0739,0;1.9191,-2.9082,0;1.2646,-2.7691,0;4.6626,-2.3526,0;
Duplicates	DB12621_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12621_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12621_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12621_p7.sdf